crystal-structure-prediction

There are 0 repository under crystal-structure-prediction topic.

/ XtalOpt
Official public repository for the XtalOpt crystallographic multi-objective evolutionary algorithm
crystal-structure prediction-algorithm evolutionary-algorithm crystal-structure-prediction multi-objective-optimization
Language:C++ 35
/ CSPML
Original implementation of CSPML
crystal-structure-prediction machine-learning computational-materials-science
Language:Python 16
/ QD4CSP
Application of MAP-Elites algorithm for crystal structure prediction
crystal-structure-prediction quality-diversity
Language:Python 6
/ PyMCSP
A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study
computational-chemistry computational-physics crystal-structure-prediction crystallography materials-science
Language:Python 2
/ QD4CSP
MSc research project on application of Quality-Diversity algorithms for crystal structure prediction
artificial-intelligence crystal-structure-prediction evolutionary-algorithms map-elites materials-discovery quality-diversity
Language:Python 1
/ EVCCPMRE
EVCCPMRE is a python based wrapper program to perform replica exchange MC for Crystal Structure Prediction using a modified version of the fortran program UPACK. EVCCP stands for "Extended Variables Coupled to Crystal Polymorphs".
crystal-structure-prediction
Language:Python

/ XtalOpt